>>have you prepared the files containing basis sets, namely C-631g.bas and H-sto3g.bas? These files should be located in the #libdir folders.

>>Kind regards,>>Alexei Popov >>>>>>>>On Wed Apr 2 '14 9:28am, Siddheshwar Chopra wrote>>------------------------------------------------->>>Dear Anyone,>>>Somebody please help me regarding this. I am unable to use different basis sets for different atoms.. I need to use STO-G for Hydrogens, 631-G for Carbon atoms an say a different one for a metal atom too. Please someone send me a sample input file..

>>>Regards,

>>>On Sun Mar 30 '14 5:46pm, Siddheshwar Chopra wrote>>>-------------------------------------------------->>>>Dear Alex,>>>>Thats true. I found the INPUT file in D:\FIREFLY\. But it is a replica of the test.inp file. My question still remains the same, how do I add my own basis sets for different atoms? How to I use .bas files into the program? And what about the GBASIS because it would contain only one basis set? I need to use STO-G for Hydrogens, 631-G for Carbon atoms an say a different one for a metal atom too. Please send me a sample input file..

>>>>>Note "< pre >" and "< /pre >" are just html tags used to >>>>>designate a preformatted section of text. If you look on my original >>>>>post in browser, there is no any explicit "< pre >" tags. >>>>>It seems you have copied a portion of html code "as is" while it was >>>>>not intended for that. ´┐�

>>>>>So naturally only the second run works for you. The file "input" >>>>>can be found in the Firefly's working directory i.e. in D:\FIREFLY\